489181
  -OEChem-10051722013D

 47 49  0     1  0  0  0  0  0999 V2000
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    2.3529   -0.6901    0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.2294    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.2726    0.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    4.0445   -0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.2223    0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0397   -0.1139   -0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7689   -0.1718   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -1.6726    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    1.1243    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -0.1042   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.0064    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -2.4291   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -0.6756   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.0224    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -1.1154    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -0.7129   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    1.0048    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -1.6250    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -1.2226   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    3.2671   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -1.6786   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    3.3998    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -1.5837    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    0.8719   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.7043   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -2.4931    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.1188    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    1.5697    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    0.8707    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.7164   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -1.0288   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -1.7796    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.5264    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -2.2403   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -3.2472   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -2.8711   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.4440   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.3577   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.0818    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    1.7502   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -1.9796    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3218    3.4181   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    3.7624    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
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 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09040

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NFEZZTICAUWDHU-RDTXWAMCSA-N/SDF?record_type=3d

> <SMILES>
C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1

> <INCHI_KEY>
NFEZZTICAUWDHU-RDTXWAMCSA-N

> <FORMULA>
C18H22F2N4O

> <MOLECULAR_WEIGHT>
348.398

> <EXACT_MASS>
348.17616767

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48055029202555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.2428559576666665

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.702722637855544

> <JCHEM_PKA_STRONGEST_BASIC>
7.454521573192589

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
103.93899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$